1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one

C15H25F3N2O — CID 140929181

IUPAC1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)N1CC2CCCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H25F3N2O/c1-14(2,3)19-9-11-5-4-6-12(10-19)20(11)13(21)7-8-15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyXBEUCQQEPFLZFD-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.19
Rot. Bonds2

About 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one

1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 140929181) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
PubChem CID140929181
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)N1CC2CCCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H25F3N2O/c1-14(2,3)19-9-11-5-4-6-12(10-19)20(11)13(21)7-8-15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyXBEUCQQEPFLZFD-UHFFFAOYSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one (CID 140929181) is 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one is CC(C)(C)N1CC2CCCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is XBEUCQQEPFLZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-14(2,3)19-9-11-5-4-6-12(10-19)20(11)13(21)7-8-15(16,17)18/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one?
1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 140929181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).